butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C25H27BrN4O4 — CID 135805652

About butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805652) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135805652
• Molecular Formula: C25H27BrN4O4
• Molecular Weight: 527.42 g/mol
• Exact Mass: 526.12
• IUPAC Name: butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCc2cccc(Br)c2)c(OC)c1
• InChI: InChI=1S/C25H27BrN4O4/c1-4-5-11-33-24(31)22-16(2)29-25-27-15-28-30(25)23(22)18-9-10-20(21(13-18)32-3)34-14-17-7-6-8-19(26)12-17/h6-10,12-13,15,23H,4-5,11,14H2,1-3H3,(H,27,28,29)
• InChIKey: VATUUSFCGKDJKN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805652) is butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCc2cccc(Br)c2)c(OC)c1.

What is the InChIKey of butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is VATUUSFCGKDJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c1-4-5-11-33-24(31)22-16(2)29-25-27-15-28-30(25)23(22)18-9-10-20(21(13-18)32-3)34-14-17-7-6-8-19(26)12-17/h6-10,12-13,15,23H,4-5,11,14H2,1-3H3,(H,27,28,29).

What are the key properties of butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 527.42 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).